1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid

C24H25N3O7S3 — CID 166979086

IUPAC1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid
SMILESO=C(CCSSCCO)NCC(C(=O)NC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C24H25N3O7S3/c28-12-14-36-35-13-11-22(29)25-15-21(37(32,33)34)23(30)26-24(31)27-16-19-7-2-1-5-17(19)9-10-18-6-3-4-8-20(18)27/h1-8,21,28H,11-16H2,(H,25,29)(H,26,30,31)(H,32,33,34)
InChIKeyLALZNSNBQKQYBW-UHFFFAOYSA-N
MW563.68 g/mol
LogP1.78
Rot. Bonds10

About 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid (PubChem CID 166979086) has the molecular formula C24H25N3O7S3 and a molecular weight of 563.68 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid
PubChem CID166979086
Molecular FormulaC24H25N3O7S3
Molecular Weight563.68 g/mol
Exact Mass563.09
IUPAC Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid
SMILESO=C(CCSSCCO)NCC(C(=O)NC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C24H25N3O7S3/c28-12-14-36-35-13-11-22(29)25-15-21(37(32,33)34)23(30)26-24(31)27-16-19-7-2-1-5-17(19)9-10-18-6-3-4-8-20(18)27/h1-8,21,28H,11-16H2,(H,25,29)(H,26,30,31)(H,32,33,34)
InChIKeyLALZNSNBQKQYBW-UHFFFAOYSA-N
XLogP1.78
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid?
The IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid (CID 166979086) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid is O=C(CCSSCCO)NCC(C(=O)NC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O.
What is the InChIKey of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid?
The InChIKey is LALZNSNBQKQYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S3/c28-12-14-36-35-13-11-22(29)25-15-21(37(32,33)34)23(30)26-24(31)27-16-19-7-2-1-5-17(19)9-10-18-6-3-4-8-20(18)27/h1-8,21,28H,11-16H2,(H,25,29)(H,26,30,31)(H,32,33,34).
What are the key properties of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid?
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid has a molecular weight of 563.68 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne-2-carbonylamino)-3-[3-(2-hydroxyethyldisulfanyl)propanoylamino]-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 166979086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).